Hypercoordinated carbon in C-doped boron fullerenes: a quantum chemical study

Abstract

The structures and stability of C-doped boron fullerenes with the three-dimensional arrangement of non-classical pentacoordinated quasi-flat carbon centers were studied using the density functional theory (DFT) B3LYP/6-311+G(d,p) method. The doping with carbon atoms in apical positions above the five-membered rings stabilizes the spherical boron fullerene forms due to multicenter interactions of pz-orbitals of the carbons and adjacent boron atoms. Increasing in the size of the fullerene cluster is accompanied by change in the bonding pattern and by flattening of the hypercoordinated carbon centers. Endohedral metal atoms significantly affect on the structure and stability of the fullerene systems with hypercoordinated carbon centers.